CompChem-Database: details for selected entry

ChEBI3987 (1611)

FormulaC58H94O27
MW1223.36
InChIKeyJPEQATLMKATGAQ-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms179
Number_Heavy_Atoms85
Number_Rings11
Number_Bonds189
Rotat_Bonds29
Unbranched_Chain2
Chiral_Centers34
ONatoms27
HB_Donor15
HB_Acceptor16
OpenEye_HB_Donors15
OpenEye_HB_Acceptors27
Lipinski_HB_Donors15
Lipinski_HB_Acceptors27
Lipinski_Violations3
XLogP30
XLogP-0.57
logP-4.0693
PSA422.05
MR285.706
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1162.40202
PM7_Total_Energy_ev-16364.76307
PM7_Electronic_Energy_ev-273356.80764
PM7_Dipole_Debye4.80983
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.416
PM7_LUMO_Energy_ev0.667
PM7_COSMO_Area_square_ang905.52
PM7_COSMO_Volue_cubic_ang1426.47
PM7_Electron_Affinity_ev-0.667
PM7_Ionization_Energy_ev9.416
PM7_Energy_Gap_ev10.083
PM7_Global_Hardness_ev5.0415
PM7_Global_Softness_ev0.19835366458395318
PM7_Chemical_Potential_ev-4.3745
PM7_Electronigativity_ev4.3745
PM7_Back_Donation_Energy_ev-1.260375
PM7_Electrophilicity_ev1.8978726817415452
OPENEYE_Name(1~{S},2~{R},4~{S},5~{R},8~{R},10~{S},13~{R},14~{R},17~{S},18~{R},20~{S})-2-hydroxy-10-[(2~{S},3~{R},4~{S},5~{S})-4-hydroxy-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-5-hydroxy-6-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosane-20-carbaldehyde
SMILESC(=O)C1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(CO1)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[C@H]2[C@@H](OC[C@@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4C[C@@](C)(C=O)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI1/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3
InChI_3D1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-45(84-49-43(74)40(71)36(67)26(18-60)79-49)38(69)28(21-76-50)81-51-46(85-47-41(72)34(65)24(63)20-75-47)44(37(68)27(19-61)80-51)83-48-42(73)39(70)35(66)25(17-59)78-48/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+,53+,54+,55-,56+,57-,58+/m1/s1
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DuplicatesChEBI3987
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3987.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3987.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3987.sdf